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CAS Number: 502-49-8
SMILES : O=C(CCCCCC1)C1
CHEM : Cyclooctanone
MOL FOR: C8 H14 O1
MOL WT : 126.20
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.55 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.529 (Modified Grain method)
VP (Pa, 25 deg C) : 70.5 (Modified Grain method)
MP (exp database): 29 deg C
BP (exp database): 196 deg C
VP (exp database): 4.08E-01 mm Hg (5.44E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.447 mm Hg (25 deg C, exp database VP )
: 59.6 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1507
log Kow used: 2.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12334 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.01E-005 atm-m3/mole (9.13E+000 Pa-m3/mole)
Group Method: 2.56E-005 atm-m3/mole (2.60E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.829E-005 atm-m3/mole (5.906E+000 Pa-m3/mole)
VP: 0.529 mm Hg (source: MPBPVP)
WS: 1.51E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.11 (KowWin est)
Log Kaw used: -2.434 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.544
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6943
Biowin2 (Non-Linear Model) : 0.6821
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8978 (weeks )
Biowin4 (Primary Survey Model) : 3.6434 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5925
Biowin6 (MITI Non-Linear Model): 0.7976
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3959
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 59.6 Pa (0.447 mm Hg)
Log Koa (Koawin est ): 4.544
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.03E-008
Octanol/air (Koa) model: 8.59E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.82E-006
Mackay model : 4.03E-006
Octanol/air (Koa) model: 6.87E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.9232 E-12 cm3/molecule-sec
Half-Life = 0.717 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.601 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.92E-006 (Junge-Pankow, Mackay avg)
6.87E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 57.71 L/kg (MCI method)
Log Koc: 1.761 (MCI method)
Koc : 194 L/kg (Kow method)
Log Koc: 2.288 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.058 (BCF = 11.43 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7191 days (HL = 0.1909 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.059 (BCF = 11.45)
Log BAF Arnot-Gobas method (upper trophic) = 1.059 (BAF = 11.45)
log Kow used: 2.11 (estimated)
Volatilization from Water:
Henry LC: 2.56E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 26.84 hours (1.118 days)
Half-Life from Model Lake : 387 hours (16.12 days)
Removal In Wastewater Treatment:
Total removal: 3.72 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.24 percent
Total to Air: 1.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.88 17.2 1000
Water 29.5 360 1000
Soil 68.5 720 1000
Sediment 0.124 3.24e+003 0
Persistence Time: 406 hr